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cclib/cclib-data

Computational chemistry logfiles used as regression tests by cclib

cclibcomputational-chemistry-logfilesregression-tests

cclib-data

This data-only repository contains computational chemistry logfiles used as regressions for the cclib library. Regression tests are generally run using the development version of cclib, so these logfiles might not be parsable by older cclib versions.

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Nix34.1%Python20.9%DIGITAL Command Language20.5%C++13.2%Shell11.3%
Created December 31, 2013
Updated March 9, 2026
cclib/cclib-data | GitHunt